difenoconazole_RS_CONF86_gas

Title:	difenoconazole_RS_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209957
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF86_gas
Cl	1.486521	1.014424	2.853078
Cl	-7.511872	-0.094489	-2.322891
O	2.736454	-0.770813	-1.101794
O	3.372948	0.461723	0.668729
O	-2.755424	1.946746	0.412023
N	3.758363	-2.255067	1.154450
N	4.278848	-3.093173	0.252754
N	5.827677	-2.511925	1.768818
C	2.402082	-0.438034	0.207845
C	3.669150	0.174888	-1.597747
C	2.425740	-1.735052	1.035950
C	4.368276	0.613938	-0.320563
C	1.022585	0.203843	0.281636
C	4.564104	-0.480814	-2.620987
C	0.542388	0.868757	1.408869
C	0.164914	0.115455	-0.809736
C	-0.725113	1.425359	1.442700
C	-1.103190	0.670052	-0.806045
C	-1.546744	1.331282	0.330039
C	4.699591	-1.911181	2.046701
C	5.516515	-3.223039	0.663612
C	-3.831950	1.427949	-0.248002
C	-4.157964	0.079631	-0.176650
C	-4.640122	2.305914	-0.952924
C	-5.291016	-0.388414	-0.819994
C	-5.779977	1.839067	-1.587533
C	-6.098057	0.492355	-1.523775
H	3.135407	1.024328	-2.046632
H	1.797791	-2.486873	0.559984
H	2.034854	-1.551920	2.035953
H	5.241742	-0.013648	-0.104505
H	4.688573	1.656545	-0.345719
H	5.322334	0.223578	-2.964562
H	5.062916	-1.350128	-2.192782
H	3.996960	-0.806052	-3.492236
H	0.503448	-0.398900	-1.697941
H	-1.075329	1.937229	2.328504
H	-1.728472	0.589178	-1.685060
H	4.513095	-1.233864	2.865591
H	6.220729	-3.860238	0.151745
H	-3.537013	-0.608448	0.382312
H	-4.381137	3.355308	-0.998148
H	-5.548844	-1.436866	-0.765389
H	-6.413444	2.522841	-2.135069

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.731573
Cl2	C27	1.726802
O3	C10	1.417830
O3	C9	1.392013
O4	C12	1.411576
O4	C9	1.401627
O5	C22	1.365171
O5	C19	1.358832
N6	C11	1.435389
N6	C20	1.341745
N6	N7	1.336556
N7	C21	1.310530
N8	C21	1.350550
N8	C20	1.307934
C9	C11	1.539017
C9	C13	1.523307
C10	C12	1.520770
C10	C14	1.509274
C10	H28	1.099058
C11	H30	1.089190
C11	H29	1.089081
C12	H31	1.097036
C12	H32	1.090987
C13	C15	1.394042
C13	C16	1.390865
C14	H33	1.090470
C14	H34	1.089899
C14	H35	1.089269
C15	C17	1.384742
C16	C18	1.384081
C16	H36	1.080775
C17	C19	1.386341
C17	H37	1.081347
C18	C19	1.387318
C18	H38	1.081751
C20	H39	1.078944
C21	H40	1.078864
C22	C23	1.389006
C22	C24	1.385958
C23	C25	1.384473
C23	H41	1.082345
C24	C26	1.385620
C24	H42	1.081825
C25	C27	1.386498
C25	H43	1.081068
C26	C27	1.385234
C26	H44	1.081029

Total SCF energy

	Value	Units
Total Energy	-2044.67003874	Eh
Nuclear Repulsion	2695.51612285	Eh
Electronic Energy	-4740.18616158	Eh
One Electron Energy	-8161.05922808	Eh
Two Electron Energy	3420.87306650	Eh
Potential Energy	-4083.38483567	Eh
Kinetic Energy	2038.71479693	Eh
Virial Ratio	2.00292108
Dispersion correction	-0.024540346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.53811	-27.10813	-0.57002
y	-3.10678	3.91306	0.80627
z	-10.31012	9.62901	-0.68111
μ [Debye]			3.04901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.67003874	Eh
Final Single Point Energy	-2044.69457908
Nuclear Repulsion	2695.51612285	Eh
Dispersion correction	-0.024540346	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License